Extracting Conformational Ensembles of Small Molecules from Molecular Dynamics Simulations: Ampicillin as a Test Case

by Giuliano Malloci, Giovanni Serra, Andrea Bosin, Attilio Vittorio Vargiu
Published 2016-01-01

Molecular Rationale behind the Differential Substrate Specificity of Bacterial RND Multi-Drug Transporters

by Venkata Krishnan Ramaswamy, Attilio V. Vargiu, Giuliano Malloci, Jürg Dreier, Paolo Ruggerone
Published 2017-08-01

Molecular Determinants of the Promiscuity of MexB and MexY Multidrug Transporters of Pseudomonas aeruginosa

by Venkata K. Ramaswamy, Attilio V. Vargiu, Giuliano Malloci, Jürg Dreier, Paolo Ruggerone
Published 2018-06-01

Molecular Interactions of Carbapenem Antibiotics with the Multidrug Efflux Transporter AcrB of <i>Escherichia coli</i>

by Alessio Atzori, Giuliano Malloci, Francesca Cardamone, Andrea Bosin, Attilio Vittorio Vargiu, Paolo Ruggerone
Published 2020-01-01

A Database of Force-Field Parameters, Dynamics, and Properties of Antimicrobial Compounds

by Giuliano Malloci, Attilio Vittorio Vargiu, Giovanni Serra, Andrea Bosin, Paolo Ruggerone, Matteo Ceccarelli
Published 2015-08-01

Chlorpromazine and Amitriptyline Are Substrates and Inhibitors of the AcrB Multidrug Efflux Pump

by Elizabeth M. Grimsey, Chiara Fais, Robert L. Marshall, Vito Ricci, Maria Laura Ciusa, Jack W. Stone, Alasdair Ivens, Giuliano Malloci, Paolo Ruggerone, Attilio V. Vargiu, Laura J. V. Piddock
Published 2020-06-01

The complex of ferric-enterobactin with its transporter from Pseudomonas aeruginosa suggests a two-site model

by Lucile Moynié, Stefan Milenkovic, Gaëtan L. A. Mislin, Véronique Gasser, Giuliano Malloci, Etienne Baco, Rory P. McCaughan, Malcolm G. P. Page, Isabelle J. Schalk, Matteo Ceccarelli, James H. Naismith
Published 2019-08-01

Perturbed structural dynamics underlie inhibition and altered efflux of the multidrug resistance pump AcrB

by Eamonn Reading, Zainab Ahdash, Chiara Fais, Vito Ricci, Xuan Wang-Kan, Elizabeth Grimsey, Jack Stone, Giuliano Malloci, Andy M. Lau, Heather Findlay, Albert Konijnenberg, Paula J. Booth, Paolo Ruggerone, Attilio V. Vargiu, Laura J. V. Piddock, Argyris Politis
Published 2020-11-01